Session: New Electronic Structure Methods: From Molecules to Materials


PHYS		Monday, March 24, 2003

1:30 PM-5:10 PM Convention Center -- Room 284,Oral
New Electronic Structure Methods: From Molecules to Materials
Hybrid Methods and Condensed-Phase Problems
Presiding:	Anna I. Krylov
Organizers:	Martin P. Head-Gordon Emily A. Carter
1:30 PM	104	Exploring free-energy surfaces for biological systems Qiang Cui
2:10 PM	105	Incorporation of nuclear quantum effects in electronic structure calculations: Multiconfigurational nuclear-electronic orbital method Sharon Hammes-Schiffer
2:50 PM	106	Using novel sampling, parallel computers, and new algorithms to advance ab initio molecular dynamics Glenn Martyna
3:30 PM		Intermission
3:50 PM	107	Toward charge transfer across QM/MM boundaries Todd J. Martínez, Alessandro Toniolo, Jorge A. Morales, Benjamin Levine
4:30 PM	108	Full vibrational averaging of computed NMR chemical shieldings Gerard S. Harbison, Young-Sik Kye, Xingang Zhao, Chunlei Guo, Xiongjian Wu
4:50 PM	109	Toward the reliable computation of weak interactions in large chemical and biochemical systems with integrated quantum mechanical methods Gregory S. Tschumper

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